methyl 3-[2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamido]propanoate

• ChemBase编号: 503342
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: c12c(n(c(c1CC(=O)NCCC(=O)OC)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCCC(=O)OC
• InChI: InChI=1S/C20H30N2O4/c1-6-9-22-13(2)14(10-17(24)21-8-7-18(25)26-5)19-15(22)11-20(3,4)12-16(19)23/h6-12H2,1-5H3,(H,21,24)
• InChIKey: FWDMGLNIRFILQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamido]propanoate
• IUPAC传统名: methyl 3-[2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamido]propanoate
• 别名: methyl N-[(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]-beta-alaninate

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.655304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9301082
• LogD (pH = 7.4): 1.9301082
• Log P: 1.9301082
• 摩尔折射率: 101.0393 cm^3
• 极化性: 38.658344 Å^3
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.24
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 5